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Chen Qu
Chen Qu
NIST Associate
Verified email at emory.edu
Title
Cited by
Cited by
Year
Permutationally Invariant Potential Energy Surfaces
C Qu, Q Yu, JM Bowman
Annual review of physical chemistry, 2018
1862018
Two-Dimensional Morphology Enhances Light-Driven H2 Generation Efficiency in CdS Nanoplatelet-Pt Heterostructures
Q Li, F Zhao, C Qu, Q Shang, Z Xu, L Yu, JR McBride, T Lian
Journal of the American Chemical Society 140 (37), 11726-11734, 2018
1172018
Δ-machine learning for potential energy surfaces: A PIP approach to bring a DFT-based PES to CCSD (T) level of theory
A Nandi, C Qu, PL Houston, R Conte, JM Bowman
The Journal of Chemical Physics 154 (5), 2021
1072021
Assessing Gaussian process regression and permutationally invariant polynomial approaches to represent high-dimensional potential energy surfaces
C Qu, Q Yu, BL Van Hoozen Jr, JM Bowman, RA Vargas-Hernández
Journal of Chemical Theory and Computation 14 (7), 3381-3396, 2018
962018
An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in …
C Qu, JM Bowman
Physical Chemistry Chemical Physics 18 (36), 24835-24840, 2016
822016
Capturing roaming molecular fragments in real time
T Endo, SP Neville, V Wanie, S Beaulieu, C Qu, J Deschamps, ...
Science 370 (6520), 1072-1077, 2020
812020
Permutationally invariant fitting of many-body, non-covalent interactions with application to three-body methane–water–water
R Conte, C Qu, JM Bowman
Journal of Chemical Theory and Computation 11 (4), 1631-1638, 2015
742015
“Plug and play” full-dimensional ab initio potential energy and dipole moment surfaces and anharmonic vibrational analysis for CH4-H2O
C Qu, R Conte, PL Houston, JM Bowman
Physical Chemistry Chemical Physics 17 (12), 8172-8181, 2015
672015
q-AQUA: A many-body CCSD (T) water potential, including four-body interactions, demonstrates the quantum nature of water from clusters to the liquid phase
Q Yu, C Qu, PL Houston, R Conte, A Nandi, JM Bowman
The Journal of Physical Chemistry Letters 13 (22), 5068-5074, 2022
512022
Breaking the coupled cluster barrier for machine-learned potentials of large molecules: The case of 15-atom acetylacetone
C Qu, PL Houston, R Conte, A Nandi, JM Bowman
The Journal of Physical Chemistry Letters 12 (20), 4902-4909, 2021
462021
Using Gradients in Permutationally Invariant Polynomial Potential Fitting: A Demonstration for CH4 Using as Few as 100 Configurations
A Nandi, C Qu, JM Bowman
Journal of Chemical Theory and Computation 15 (5), 2826-2835, 2019
462019
Full-dimensional, high-level ab initio potential energy surfaces for H2(H2O) and H2(H2O) 2 with application to hydrogen clathrate hydrates
Z Homayoon, R Conte, C Qu, JM Bowman
The Journal of chemical physics 143 (8), 084302, 2015
462015
Quantum approaches to vibrational dynamics and spectroscopy: is ease of interpretation sacrificed as rigor increases?
C Qu, JM Bowman
Physical Chemistry Chemical Physics 21 (7), 3397-3413, 2019
432019
A fragmented, permutationally invariant polynomial approach for potential energy surfaces of large molecules: Application to N-methyl acetamide
C Qu, JM Bowman
The Journal of Chemical Physics 150 (14), 2019
422019
Deconstructing Prominent Bands in the Terahertz Spectra of H7O3+ and H9O4+: Intermolecular Modes in Eigen Clusters
TK Esser, H Knorke, KR Asmis, W Schöllkopf, Q Yu, C Qu, JM Bowman, ...
The Journal of Physical Chemistry Letters 9 (4), 798-803, 2018
422018
Efficient generation of permutationally invariant potential energy surfaces for large molecules
R Conte, C Qu, PL Houston, JM Bowman
Journal of Chemical Theory and Computation 16 (5), 3264-3272, 2020
392020
Revisiting Adiabatic Switching for Initial Conditions in Quasi-Classical Trajectory Calculations: Application to CH4
C Qu, JM Bowman
The Journal of Physical Chemistry A 120 (27), 4988-4993, 2016
362016
Full and fragmented permutationally invariant polynomial potential energy surfaces for trans and cis N-methyl acetamide and isomerization saddle points
A Nandi, C Qu, JM Bowman
The Journal of Chemical Physics 151 (8), 2019
352019
δ-machine learned potential energy surfaces and force fields
JM Bowman, C Qu, R Conte, A Nandi, PL Houston, Q Yu
Journal of Chemical Theory and Computation 19 (1), 1-17, 2022
342022
Predicting kovats retention indices using graph neural networks
C Qu, BI Schneider, AJ Kearsley, W Keyrouz, TC Allison
Journal of Chromatography A 1646, 462100, 2021
342021
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